(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

C17H13ClN2O4S — CID 124658323

About (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (PubChem CID 124658323) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
• PubChem CID: 124658323
• Molecular Formula: C17H13ClN2O4S
• Molecular Weight: 376.82 g/mol
• Exact Mass: 376.03
• IUPAC Name: (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
• SMILES: Cc1nnc(S/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)o1
• InChI: InChI=1S/C17H13ClN2O4S/c1-9-3-4-11(18)7-13(9)14-6-5-12(24-14)8-15(16(21)22)25-17-20-19-10(2)23-17/h3-8H,1-2H3,(H,21,22)/b15-8-
• InChIKey: BZMZYNBDALIRJQ-NVNXTCNLSA-N
• XLogP: 4.82
• TPSA: 89.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.82
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?

The IUPAC name of (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid (CID 124658323) is (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?

The canonical SMILES for (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is Cc1nnc(S/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)O)o1.

What is the InChIKey of (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?

The InChIKey is BZMZYNBDALIRJQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-9-3-4-11(18)7-13(9)14-6-5-12(24-14)8-15(16(21)22)25-17-20-19-10(2)23-17/h3-8H,1-2H3,(H,21,22)/b15-8-.

What are the key properties of (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid?

(Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 376.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(5-chloro-2-methylphenyl)furan-2-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 124658323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).